4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C27H25N4+ — CID 12605843

About 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 12605843) has the molecular formula C27H25N4+ and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 12605843
• Molecular Formula: C27H25N4+
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.21
• IUPAC Name: 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccc(-c4nc5ccccc5[nH]4)cc23)cc1
• InChI: InChI=1S/C27H25N4/c1-30(2)22-13-9-19(10-14-22)8-11-20-16-17-31(3)26-15-12-21(18-23(20)26)27-28-24-6-4-5-7-25(24)29-27/h4-18H,1-3H3,(H,28,29)/q+1
• InChIKey: QAPDIAFZDJRPPU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 35.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 12605843) is 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccc(-c4nc5ccccc5[nH]4)cc23)cc1.

What is the InChIKey of 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is QAPDIAFZDJRPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N4/c1-30(2)22-13-9-19(10-14-22)8-11-20-16-17-31(3)26-15-12-21(18-23(20)26)27-28-24-6-4-5-7-25(24)29-27/h4-18H,1-3H3,(H,28,29)/q+1.

What are the key properties of 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 405.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 12605843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).